About N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide
N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide (PubChem CID 10371402) has the molecular formula C34H39N3O5S
and a molecular weight of 601.77 g/mol. Its IUPAC name is N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide.
Molecular Properties
| Compound Name | N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide |
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| PubChem CID | 10371402 |
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| Molecular Formula | C34H39N3O5S |
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| Molecular Weight | 601.77 g/mol |
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| Exact Mass | 601.26 |
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| IUPAC Name | N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide |
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| SMILES | C/C=C\c1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12 |
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| InChI | InChI=1S/C34H39N3O5S/c1-6-11-27-21-37(30-18-25(16-17-29(27)30)33(38)35-20-24(7-2)8-3)22-28-15-14-26(19-31(28)42-5)34(39)36-43(40,41)32-13-10-9-12-23(32)4/h6,9-19,21,24H,7-8,20,22H2,1-5H3,(H,35,38)(H,36,39)/b11-6- |
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| InChIKey | BUYZKFRCCZIBIZ-WDZFZDKYSA-N |
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| XLogP | 6.32 |
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| TPSA | 106.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.77 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide?
The IUPAC name of N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide (CID 10371402) is N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide.
What is the SMILES notation for N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide?
The canonical SMILES for N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide is C/C=C\c1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12.
What is the InChIKey of N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide?
The InChIKey is BUYZKFRCCZIBIZ-WDZFZDKYSA-N. The full InChI is InChI=1S/C34H39N3O5S/c1-6-11-27-21-37(30-18-25(16-17-29(27)30)33(38)35-20-24(7-2)8-3)22-28-15-14-26(19-31(28)42-5)34(39)36-43(40,41)32-13-10-9-12-23(32)4/h6,9-19,21,24H,7-8,20,22H2,1-5H3,(H,35,38)(H,36,39)/b11-6-.
What are the key properties of N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide?
N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide has a molecular weight of 601.77 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide is sourced from PubChem (CID 10371402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).